ChemFOnt: Showing chemical card for 2-{[(3,5-dimethoxyphenyl)(hydroxy)methylidene]amino}acetic acid (CFc000111877)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 21:31:48 UTC

Chemfont ID

CFc000111877

Molecule Identification

Common Name

2-{[(3,5-dimethoxyphenyl)(hydroxy)methylidene]amino}acetic acid

Definition

2-{[(3,5-dimethoxyphenyl)(hydroxy)methylidene]amino}acetic acid is a predicted metabolite generated by BioTransformer¹ that is produced by the metabolism of 3,5-dimethoxybenzoic acid. It is generated by Glycine N-acyltransferase (Q6IB77) enzyme via a glycination-of-aryl-acid reaction. This glycination-of-aryl-acid occurs in humans.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2-{[(3,5-dimethoxyphenyl)(hydroxy)methylidene]amino}acetate	Generator

Chemical Formula

C₁₁H₁₃NO₅

Average Molecular Weight

239.227

Monoisotopic Molecular Weight

239.079372523

IUPAC Name

2-{[(3,5-dimethoxyphenyl)(hydroxy)methylidene]amino}acetic acid

Traditional Name

{[(3,5-dimethoxyphenyl)(hydroxy)methylidene]amino}acetic acid

CAS Registry Number

None

SMILES

COC1=CC(=CC(OC)=C1)C(O)=NCC(O)=O

InChI Identifier

InChI=1S/C11H13NO5/c1-16-8-3-7(4-9(5-8)17-2)11(15)12-6-10(13)14/h3-5H,6H2,1-2H3,(H,12,15)(H,13,14)

InChI Key

UFBSPOIKQBQXCT-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as hippuric acids. Hippuric acids are compounds containing hippuric acid, which consists of a of a benzoyl group linked to the N-terminal of a glycine.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzoic acids and derivatives

Direct Parent

Hippuric acids

Alternative Parents

Substituents

Hippuric acid
N-acyl-alpha-amino acid
N-acyl-alpha amino acid or derivatives
Alpha-amino acid or derivatives
Dimethoxybenzene
M-dimethoxybenzene
Methoxybenzene
Anisole
Phenol ether
Benzoyl
Phenoxy compound
Alkyl aryl ether
Secondary carboxylic acid amide
Carboxamide group
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Carboxylic acid
Ether
Organopnictogen compound
Organic nitrogen compound
Organic oxygen compound
Organonitrogen compound
Carbonyl group
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Endogenous (HMDB: HMDB0131468)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.39 g/L	ALOGPS
logP	0.76	ALOGPS
logP	1.03	ChemAxon
logS	-2.8	ALOGPS
pKa (Strongest Acidic)	3.31	ChemAxon
pKa (Strongest Basic)	1.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	88.35 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	59.57 m³·mol⁻¹	ChemAxon
Polarizability	23.73 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0131468

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB089580

KNApSAcK ID

Not Available

Chemspider ID

1781075

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

2384281

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 2-{[(3,5-dimethoxyphenyl)(hydroxy)methylidene]amino}acetic acid (CFc000111877)

MOL for CFc000111877 (2-{[(3,5-dimethoxyphenyl)(hydroxy)methylidene]amino}acetic acid)

3D MOL for CFc000111877 (2-{[(3,5-dimethoxyphenyl)(hydroxy)methylidene]amino}acetic acid)

3D SDF for CFc000111877 (2-{[(3,5-dimethoxyphenyl)(hydroxy)methylidene]amino}acetic acid)

3D-SDF for CFc000111877 (2-{[(3,5-dimethoxyphenyl)(hydroxy)methylidene]amino}acetic acid)

PDB for CFc000111877 (2-{[(3,5-dimethoxyphenyl)(hydroxy)methylidene]amino}acetic acid)

3D PDB for CFc000111877 (2-{[(3,5-dimethoxyphenyl)(hydroxy)methylidene]amino}acetic acid)

SMILES for CFc000111877 (2-{[(3,5-dimethoxyphenyl)(hydroxy)methylidene]amino}acetic acid)

INCHI for CFc000111877 (2-{[(3,5-dimethoxyphenyl)(hydroxy)methylidene]amino}acetic acid)

Structure for CFc000111877 (2-{[(3,5-dimethoxyphenyl)(hydroxy)methylidene]amino}acetic acid)

3D Structure for CFc000111877 (2-{[(3,5-dimethoxyphenyl)(hydroxy)methylidene]amino}acetic acid)